(4aS)-7-(2-hydroxypropan-2-yl)-7-methyl-4a-prop-2-ynyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one

C21H30O2 — CID 88627008

IUPAC(4aS)-7-(2-hydroxypropan-2-yl)-7-methyl-4a-prop-2-ynyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one
SMILESC#CC[C@]12CCC(=O)C=C1CCC1CC(C)(C(C)(C)O)CCC12
InChIInChI=1S/C21H30O2/c1-5-10-21-12-8-17(22)13-16(21)7-6-15-14-20(4,19(2,3)23)11-9-18(15)21/h1,13,15,18,23H,6-12,14H2,2-4H3/t15?,18?,20?,21-/m0/s1
InChIKeyXPOOHFOBTVFLET-BGEGTNQOSA-N
MW314.47 g/mol
LogP4.27
Rot. Bonds2

About (4aS)-7-(2-hydroxypropan-2-yl)-7-methyl-4a-prop-2-ynyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one

(4aS)-7-(2-hydroxypropan-2-yl)-7-methyl-4a-prop-2-ynyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one (PubChem CID 88627008) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (4aS)-7-(2-hydroxypropan-2-yl)-7-methyl-4a-prop-2-ynyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one.

Molecular Properties

Compound Name(4aS)-7-(2-hydroxypropan-2-yl)-7-methyl-4a-prop-2-ynyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one
PubChem CID88627008
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(4aS)-7-(2-hydroxypropan-2-yl)-7-methyl-4a-prop-2-ynyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one
SMILESC#CC[C@]12CCC(=O)C=C1CCC1CC(C)(C(C)(C)O)CCC12
InChIInChI=1S/C21H30O2/c1-5-10-21-12-8-17(22)13-16(21)7-6-15-14-20(4,19(2,3)23)11-9-18(15)21/h1,13,15,18,23H,6-12,14H2,2-4H3/t15?,18?,20?,21-/m0/s1
InChIKeyXPOOHFOBTVFLET-BGEGTNQOSA-N
XLogP4.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4aS,4bS,7R,8aS,10aR)-10a-hydroxy-7-(2-hydroxypropan-2-yl)-7-methyl-4a-prop-2-ynyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one
CID 18635339
(4aR,4bS,7R,8aS)-7-(2-hydroxypropan-2-yl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one
CID 70389132
(4aR)-7-(2-hydroxypropan-2-yl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one
CID 70389135
(4aR,4bS,7S,8aS)-7-(2-hydroxypropan-2-yl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one
CID 14650832
(8R,9S,10S,13S,14S)-10-(3-chloroprop-2-ynyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 54087334
(4aR,7S)-4a,7-dimethyl-7-propanimidoyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one
CID 146655075
[(8R,9S,10S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 21121856
17-(2-hydroxyacetyl)-10-methyl-13-prop-2-ynyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 20566908
10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22921688
(8R,9S,10S,13S,14S)-10-[(S)-deuterio(hydroxy)methyl]-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 25240601
(8S,9R,10S,13R,14R,17R)-17-ethynyl-10-hydroperoxy-17-hydroxy-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124936512
(9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 89336606

Frequently Asked Questions

What is the IUPAC name of (4aS)-7-(2-hydroxypropan-2-yl)-7-methyl-4a-prop-2-ynyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one?
The IUPAC name of (4aS)-7-(2-hydroxypropan-2-yl)-7-methyl-4a-prop-2-ynyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one (CID 88627008) is (4aS)-7-(2-hydroxypropan-2-yl)-7-methyl-4a-prop-2-ynyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one.
What is the SMILES notation for (4aS)-7-(2-hydroxypropan-2-yl)-7-methyl-4a-prop-2-ynyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one?
The canonical SMILES for (4aS)-7-(2-hydroxypropan-2-yl)-7-methyl-4a-prop-2-ynyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one is C#CC[C@]12CCC(=O)C=C1CCC1CC(C)(C(C)(C)O)CCC12.
What is the InChIKey of (4aS)-7-(2-hydroxypropan-2-yl)-7-methyl-4a-prop-2-ynyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one?
The InChIKey is XPOOHFOBTVFLET-BGEGTNQOSA-N. The full InChI is InChI=1S/C21H30O2/c1-5-10-21-12-8-17(22)13-16(21)7-6-15-14-20(4,19(2,3)23)11-9-18(15)21/h1,13,15,18,23H,6-12,14H2,2-4H3/t15?,18?,20?,21-/m0/s1.
What are the key properties of (4aS)-7-(2-hydroxypropan-2-yl)-7-methyl-4a-prop-2-ynyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one?
(4aS)-7-(2-hydroxypropan-2-yl)-7-methyl-4a-prop-2-ynyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one has a molecular weight of 314.47 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-7-(2-hydroxypropan-2-yl)-7-methyl-4a-prop-2-ynyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one is sourced from PubChem (CID 88627008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).